(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

C36H34Cl2N6O5 — CID 69166944

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCCN(C(=O)c1c(Cl)cncc1Cl)[C@@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)C(=O)O
InChIInChI=1S/C36H34Cl2N6O5/c1-2-42(34(45)31-26(37)20-39-21-27(31)38)30(35(46)47)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)29-12-6-7-18-43(29)36(48)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,46,47)/t29-,30-/m0/s1
InChIKeyOYKXICPOUMPYJI-KYJUHHDHSA-N
MW701.61 g/mol
LogP7.14
Rot. Bonds10

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 69166944) has the molecular formula C36H34Cl2N6O5 and a molecular weight of 701.61 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID69166944
Molecular FormulaC36H34Cl2N6O5
Molecular Weight701.61 g/mol
Exact Mass700.20
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCCN(C(=O)c1c(Cl)cncc1Cl)[C@@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)C(=O)O
InChIInChI=1S/C36H34Cl2N6O5/c1-2-42(34(45)31-26(37)20-39-21-27(31)38)30(35(46)47)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)29-12-6-7-18-43(29)36(48)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,46,47)/t29-,30-/m0/s1
InChIKeyOYKXICPOUMPYJI-KYJUHHDHSA-N
XLogP7.14
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid (CID 69166944) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is CCN(C(=O)c1c(Cl)cncc1Cl)[C@@H](Cc1ccc(-n2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc3cccnc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is OYKXICPOUMPYJI-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H34Cl2N6O5/c1-2-42(34(45)31-26(37)20-39-21-27(31)38)30(35(46)47)19-23-13-15-25(16-14-23)44-32-28(11-8-17-40-32)41-33(44)29-12-6-7-18-43(29)36(48)49-22-24-9-4-3-5-10-24/h3-5,8-11,13-17,20-21,29-30H,2,6-7,12,18-19,22H2,1H3,(H,46,47)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 701.61 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)-ethylamino]-3-[4-[2-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 69166944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).